Information card for entry 4508766

Structure parameters

• Formula: C19 H26 F5 N3 O5
• Calculated formula: C19 H26 F5 N3 O5
• SMILES: Fc1c(F)c(F)c(F)c(F)c1[NH+]=C(NC(C)C)NC(C)C.O=C([O-])C(=O)O.O1CCCC1
• Title of publication: Linking Hydrogen Dicarboxylate Synthons with Substituted Guanidinium Cations: Transforming Rings and Chains into Two- and Three-Dimensional Structures
• Authors of publication: Said, Farouq F.; Ong, Tiow-Gan; Bazinet, Patrick; Yap, Glenn P. A.; Richeson, Darrin S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1848
• a: 5.8674 ± 0.0017 Å
• b: 15.725 ± 0.004 Å
• c: 12.174 ± 0.003 Å
• α: 90°
• β: 102.399 ± 0.004°
• γ: 90°
• Cell volume: 1097 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No